3-chloro-4-fluoro-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide

• ChemBase编号: 745924
• 分子式: C26H29ClFN3O5S2
• 平均质量: 582.1069632
• 单一同位素质量: 581.12211894
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(S(=O)(=O)c1ccc(c(c1)Cl)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H29ClFN3O5S2/c1-17-25(37-16-30-17)10-12-36-23-9-6-18(13-24(23)35-2)15-31(22-5-3-4-11-29-26(22)32)38(33,34)19-7-8-21(28)20(27)14-19/h6-9,13-14,16,22H,3-5,10-12,15H2,1-2H3,(H,29,32)/t22-/m0/s1
• InChIKey: ARTIBZKWGHJGTH-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-4-fluoro-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: 3-chloro-4-fluoro-N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 12.269924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0740266
• LogD (pH = 7.4): 4.0752606
• Log P: 4.0752816
• 摩尔折射率: 144.3223 cm^3
• 极化性: 56.209507 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.42
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8